Crystallography Open Database

Information card for entry 7243202

Preview

Coordinates	7243202.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	M1015F18
Formula	C42 H50 N4 S2
Calculated formula	C42 H50 N4 S2
SMILES	c1(ccc(c2c1nsn2)c1ccc(cc1)CCCCCCCCC)c1ccc(c2c1nsn2)c1ccc(cc1)CCCCCCCCC
Title of publication	A high contrast mechanochromic luminescent diacetylene-linked bis-benzothiadiazole derivative
Authors of publication	Echeverri, Marcelo; Ruiz, Constanza; Gómez-Lor, Berta
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	34
Pages of publication	5925 - 5930
a	7.7495 ± 0.0002 Å
b	33.5689 ± 0.0008 Å
c	39.6305 ± 0.0009 Å
α	68.5122 ± 0.0014°
β	88.362 ± 0.0015°
γ	84.7067 ± 0.0016°
Cell volume	9551.9 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2474
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.1569
Weighted residual factors for all reflections included in the refinement	0.2341
Goodness-of-fit parameter for all reflections included in the refinement	0.955
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268691 (current)	2021-09-06	cif/ Updating files of 7243202 Original log message: Adding full bibliography for 7243202.cif.	7243202.cif
267575	2021-07-16	cif/ Adding structures of 7243202 via cif-deposit CGI script.	7243202.cif